Detailed information for compound 1827533

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 500.979 | Formula: C27H25ClN6O2
  • H donors: 1 H acceptors: 4 LogP: 5.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cn1ncc(c1)c1cc2c(n1C(=O)OC(C)(C)C)cc(nc2)Nc1ccc(cc1Cl)c1cccnc1
  • InChi: 1S/C27H25ClN6O2/c1-27(2,3)36-26(35)34-23(20-15-31-33(4)16-20)11-19-14-30-25(12-24(19)34)32-22-8-7-17(10-21(22)28)18-6-5-9-29-13-18/h5-16H,1-4H3,(H,30,32)
  • InChiKey: CCJHTJYOPQJKJL-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TTK protein kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K05501 TetR/AcrR family transcriptional regulator, putative Get druggable targets OG5_129339 All targets in OG5_129339
Giardia lamblia Kinase, TTK Get druggable targets OG5_129339 All targets in OG5_129339
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Onchocerca volvulus Dual specificity protein kinase TTK homolog Get druggable targets OG5_129339 All targets in OG5_129339
Candida albicans protein threonine/tyrosine kinase Get druggable targets OG5_129339 All targets in OG5_129339
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129339 All targets in OG5_129339
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase Get druggable targets OG5_129339 All targets in OG5_129339
Echinococcus granulosus dual specificity serine:threonine tyrosine Get druggable targets OG5_129339 All targets in OG5_129339
Echinococcus multilocularis dual specificity serine:threonine tyrosine Get druggable targets OG5_129339 All targets in OG5_129339
Loa Loa (eye worm) TTK protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_129339 All targets in OG5_129339

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus mitogen activated protein kinase 0.0532 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0532 1 0.5
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0092 0 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0532 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0532 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0532 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0532 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0532 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0532 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0532 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0532 1 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0532 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0532 1 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0532 1 0.5
Trypanosoma brucei protein kinase, putative 0.0532 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0532 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0532 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0532 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0532 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0532 1 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0532 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Drug metabolism (ADMET) = 43 % Drug metabolism in human liver microsomes at 10 uM after 30 mins by LC-MS/MS analysis ChEMBL. 24256217
IC50 (binding) = 0.028 uM Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins by fluorescence assay ChEMBL. 24256217
IC50 (binding) = 0.71 uM Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132 ChEMBL. 24256217
IC50 (binding) > 100 uM Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay ChEMBL. 24256217
IC50 (binding) > 100 uM Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay ChEMBL. 24256217

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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